2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid

C19H23NO3 — CID 164549697

IUPAC2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCCc2ccccc2)c1C1CCOCC1
InChIInChI=1S/C19H23NO3/c21-19(22)17-8-12-20(18(17)16-9-13-23-14-10-16)11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,12,16H,4,7,9-11,13-14H2,(H,21,22)
InChIKeyAXAPZGKTAYOPMR-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.71
Rot. Bonds6

About 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid

2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid (PubChem CID 164549697) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid
PubChem CID164549697
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCCc2ccccc2)c1C1CCOCC1
InChIInChI=1S/C19H23NO3/c21-19(22)17-8-12-20(18(17)16-9-13-23-14-10-16)11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,12,16H,4,7,9-11,13-14H2,(H,21,22)
InChIKeyAXAPZGKTAYOPMR-UHFFFAOYSA-N
XLogP3.71
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-1-(methoxymethyl)pyrrole-3-carboxylic acid
CID 84755952
2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
CID 114333958
1-morpholin-4-yl-2-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 47014088
3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
CID 102604848
2-(2-phenylethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756196
N-methyl-1-(oxan-4-yl)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 86769762
oxan-4-yl-[(2S)-2-(3-phenylpropyl)morpholin-4-yl]methanone
CID 25292301
1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 127245419
(3S)-N-(oxan-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
CID 97149069
1-(oxan-4-yl)-3-(4-phenylbutyl)urea
CID 118398503
3-[1-(3-phenylpropyl)pyrrolidin-2-yl]propanoic acid
CID 82183365
N,N-diethyl-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 795749

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid (CID 164549697) is 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid is O=C(O)c1ccn(CCCc2ccccc2)c1C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid?
The InChIKey is AXAPZGKTAYOPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-19(22)17-8-12-20(18(17)16-9-13-23-14-10-16)11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,12,16H,4,7,9-11,13-14H2,(H,21,22).
What are the key properties of 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid?
2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-1-(3-phenylpropyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 164549697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).